(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid

C18H18F3N7O2 — CID 90168718

IUPAC(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCN(C(=O)O)C3)ncnc21
InChIInChI=1S/C18H18F3N7O2/c1-2-28-15(10-3-4-12(22-7-10)18(19,20)21)26-13-14(23-9-24-16(13)28)25-11-5-6-27(8-11)17(29)30/h3-4,7,9,11H,2,5-6,8H2,1H3,(H,29,30)(H,23,24,25)/t11-/m0/s1
InChIKeyVYXHVTFBTDLSEZ-NSHDSACASA-N
MW421.38 g/mol
LogP3.09
Rot. Bonds4

About (3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid

(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 90168718) has the molecular formula C18H18F3N7O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is (3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID90168718
Molecular FormulaC18H18F3N7O2
Molecular Weight421.38 g/mol
Exact Mass421.15
IUPAC Name(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCN(C(=O)O)C3)ncnc21
InChIInChI=1S/C18H18F3N7O2/c1-2-28-15(10-3-4-12(22-7-10)18(19,20)21)26-13-14(23-9-24-16(13)28)25-11-5-6-27(8-11)17(29)30/h3-4,7,9,11H,2,5-6,8H2,1H3,(H,29,30)(H,23,24,25)/t11-/m0/s1
InChIKeyVYXHVTFBTDLSEZ-NSHDSACASA-N
XLogP3.09
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168703
3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 123934887
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 90168902
(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 90168882
(3,3-dimethylcyclobutyl)-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 74762800
2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 122416940
(1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168896
1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168617
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone
CID 90168644
[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 74763004
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 90168621
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one
CID 90168943

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid (CID 90168718) is (3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid is CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N[C@H]3CCN(C(=O)O)C3)ncnc21.
What is the InChIKey of (3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is VYXHVTFBTDLSEZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H18F3N7O2/c1-2-28-15(10-3-4-12(22-7-10)18(19,20)21)26-13-14(23-9-24-16(13)28)25-11-5-6-27(8-11)17(29)30/h3-4,7,9,11H,2,5-6,8H2,1H3,(H,29,30)(H,23,24,25)/t11-/m0/s1.
What are the key properties of (3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 421.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90168718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).